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K3Pm3NpTe8

Alexandria ALEX

Alex-ID: agm004700538 · Space group: R-3m (#166)

Basic Information

Formula
K3Pm3NpTe8
Alex-ID
agm004700538
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
598.22
ų
Cell a
9.0764
Å
Cell b
9.0763
Å
Cell c
9.8883
Å
α angle
117.32
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pm3NpTe8
K
3.00 · 20.0%
Pm
3.00 · 20.0%
Np
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.2397
eV/atom
Corrected total energy
-74.2283
eV
Raw total energy
-74.2282
eV

Electronic Structure

Indirect band gap
0.2046
eV
Direct band gap
0.2672
eV
DOS at Fermi level
3.7280
Total magnetisation
2.9971
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KPmTe2 NpTe2

Computed at

2023-02-08 17:10:51.280162

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004700538).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004700538
data_agm004700538
_cell_length_a     9.07636
_cell_length_b     9.07628
_cell_length_c     9.88825
_cell_angle_alpha  117.32170
_cell_angle_beta   90.00010
_cell_angle_gamma  120.00078
_cell_volume       598.22114
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26211 0.52423 0.28639 1.00000
  Te2 Te 0.73789 0.47577 0.71361 1.00000
  Te3 Te 0.76817 0.53634 0.29311 1.00000
  Te4 Te 0.23183 0.46366 0.70689 1.00000
  Te5 Te 0.76818 0.02489 0.29311 1.00000
  Te6 Te 0.23182 0.97511 0.70689 1.00000
  Te7 Te 0.25671 0.02489 0.29312 1.00000
  Te8 Te 0.74329 0.97511 0.70688 1.00000
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